Chemical Properties of 1,3,5-Cycloheptatriene (CAS 544-25-2)

1,3,5-Cycloheptatriene

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InChI
InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
InChI Key
CHVJITGCYZJHLR-UHFFFAOYSA-N
Formula
C7H8
SMILES
C1=CC=CCC=C1
Molecular Weight1
92.14
CAS
544-25-2
Other Names
  • Cyclohepta-1,3,5-triene
  • Cycloheptatriene
  • Tropilidene
  • Tropilidin
  • UN 2603
Sources

Physical Properties

Property Value Unit Source
Δcliquid -4040.00 ± 2.00 kJ/mol NIST
Δf 118.00 kJ/mol Joback Calculated Property
Δfgas 187.00 kJ/mol NIST
Δfus 6.22 kJ/mol Joback Calculated Property
Δvap 38.70 ± 0.21 kJ/mol NIST
Δvap 38.70 ± 0.20 kJ/mol NIST
IE [8.03; 8.52] eV Show Hide
IE 8.29 eV NIST
IE 8.03 eV NIST
IE 8.52 eV NIST
IE 8.40 eV NIST
IE 8.20 ± 0.05 eV NIST
IE 8.28 eV NIST
IE 8.50 eV NIST
logPoct/wat 2.059 Crippen Calculated Property
Pc 4333.96 kPa Joback Calculated Property
gas 315.60 ± 1.10 J/mol×K NIST
liquid 214.64 J/mol×K NIST
Tboil 389.70 K NIST
Tboil 390.20 K NIST
Tboil 333.70 K NIST
Tc 604.64 K Joback Calculated Property
Tfus 179.03 K Joback Calculated Property
Ttriple 197.92 ± 0.07 K NIST
Ttriple 197.91 ± 0.07 K NIST
Ttriple 197.92 ± 0.05 K NIST
Vc 0.311 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 134.40 J/mol×K 385.53 Joback Calculated Property
Cp,liquid 162.76 J/mol×K 298.15 NIST
η 0.0002245 Pa×s 385.53 Joback Calculated Property
ΔfusH 2.35 kJ/mol 154.0 NIST
ΔfusH 1.16 kJ/mol 198.0 NIST
ΔvapH 40.80 kJ/mol 305.5 NIST
ΔvapH 39.40 kJ/mol 344.5 NIST
ΔfusS 15.24 J/mol×K 154.0 NIST
ΔfusS 5.86 J/mol×K 198.0 NIST

Molecular Descriptors

Joback and Reid Groups
-CH2- (ring) 1
=CH- (ring) 6

Similar Compounds

Cycloheptatrienyl radical. (E,E)-1,3-(Z)-5-Octatriene. 1,3-cis,5-cis-Octatriene. 1,3,5-Octatriene. fucoserratene. 1,3-trans,5-cis-Octatriene. 1,3,5,8-Undecatetraene. 1-(E,Z,Z)-3,5,8-undecatetraene. 1-(E,E,Z)-3,5,8-undecatetraene. (Z,E,E)-2,4,6-nonatriene. 1,3,6-Octatriene, E,Z. 1,3,6-Octatriene. 1,3,6-Octatriene, (E,E)-. 2,4-Heptadiene, (Z,Z). 1,3,6-Heptatriene.

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